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First-principles investigation of electronic structure and optical properties in N-F codoped ZnO with wurtzite structure

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Abstract.

The electronic structures and optical properties of pure, N-doped and N-F codoped ZnO are investigated based on the density-functional theory. The calculations of the impurity formation energies and ionization energies for these systems indicate that incorporating the reactive donor F into N doped ZnO systems, not only enhances the N acceptor solubility, but also leads to a shallower N acceptor energy level in the band gap in p-type codoped ZnO. In addition, we analyze the imaginary part of the dielectric functions, and reflectivities for pure and N-F codoped ZnO. Compared with the pure ZnO, the remarkable feature in the dielectric function for N-F codoped ZnO is that there is a sharp peak in the low-energy region.

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Authors and Affiliations

  1. College of Arts and Science, Heilongjiang Bayi Agricultural University, Daqing, 163319, P.R. China

    J. Wen & C. Y. Zuo

  2. Institute of Solid State Physics, Sichuan Normal University, Chengdu, 610068, P.R. China

    M. Xu

  3. College of Chemistry and Molecular Sciences of Wuhan University, Wuhan, 430072, P.R. China

    C. Zhong

  4. College of Chemistry, Nankai University, Tianjin, 300071, P.R. China

    K. Qi

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  1. J. Wen
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  2. C. Y. Zuo
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  3. M. Xu
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  4. C. Zhong
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  5. K. Qi
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Correspondence to J. Wen.

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Wen, J., Zuo, C., Xu, M. et al. First-principles investigation of electronic structure and optical properties in N-F codoped ZnO with wurtzite structure. Eur. Phys. J. B 80, 25–30 (2011). https://doi.org/10.1140/epjb/e2011-10295-y

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  • DOI: https://doi.org/10.1140/epjb/e2011-10295-y

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